2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C13H11N3O4 — CID 71539040

IUPAC2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C13H11N3O4/c1-7-11(13(17)18)16(19)12(15-7)8-3-4-10(20-2)9(5-8)6-14/h3-5,19H,1-2H3,(H,17,18)
InChIKeyWJTCAHCTRXGVOG-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.67
Rot. Bonds3

About 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539040) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539040
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C13H11N3O4/c1-7-11(13(17)18)16(19)12(15-7)8-3-4-10(20-2)9(5-8)6-14/h3-5,19H,1-2H3,(H,17,18)
InChIKeyWJTCAHCTRXGVOG-UHFFFAOYSA-N
XLogP1.67
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539040) is 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is COc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is WJTCAHCTRXGVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-7-11(13(17)18)16(19)12(15-7)8-3-4-10(20-2)9(5-8)6-14/h3-5,19H,1-2H3,(H,17,18).
What are the key properties of 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-methoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).